Merge branch 'multichain' of mmka:unres into multichain

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index a5d1e86..439fb81 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -3064,6 +3064,10 @@ C
 C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
       do i=iturn3_start,iturn3_end
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+     & .or.((i+4).gt.nres)
+     & .or.((i-1).le.0)
+C end of changes by Ana
      &  .or. itype(i+2).eq.ntyp1
      &  .or. itype(i+3).eq.ntyp1) cycle
         if(i.gt.1)then
@@ -3094,6 +3098,10 @@ C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
       enddo
       do i=iturn4_start,iturn4_end
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+     & .or.((i+5).gt.nres)
+     & .or.((i-1).le.0)
+C end of changes suggested by Ana
      &    .or. itype(i+3).eq.ntyp1
      &    .or. itype(i+4).eq.ntyp1
      &    .or. itype(i+5).eq.ntyp1
@@ -3157,6 +3165,10 @@ c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
 c
       do i=iatel_s,iatel_e
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+     & .or.((i+2).gt.nres)
+     & .or.((i-1).le.0)
+C end of changes by Ana
      &  .or. itype(i+2).eq.ntyp1
      &  .or. itype(i-1).eq.ntyp1
      &                ) cycle
@@ -3210,6 +3222,10 @@ c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         do j=ielstart(i),ielend(i)
 c          write (iout,*) i,j,itype(i),itype(j)
           if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+     & .or.((j+2).gt.nres)
+     & .or.((j-1).le.0)
+C end of changes by Ana
      & .or.itype(j+2).eq.ntyp1
      & .or.itype(j-1).eq.ntyp1
      &) cycle